Dataset Open Access

Docking fragment screen against Nsp3 macrodomain of SARS-CoV-2

Stefan Gahbauer; Brian Shoichet

This directory contains all files required to perform the docking screens presented in the manuscript.

Docking was performed with DOCK3.7 which can be downloaded free of charge for academic users at: 
http://dock.compbio.ucsf.edu

Files included in this directory:

dockfiles/
-contains all required input files for DOCK3.7 to run docking.

INDOCK
-list of DOCK3.7 parameters

ZINC15_fragments_20200422.sdi
-list of tranches for the entire ZINC15 fragment screen downloaded from http://zinc15.docking.org on April 22 2020.

ZINC15_instock_fragments_20200513.sdi
-list of tranches for the ZINC15 in-stock fragment screen downloaded from http://zinc15.docking.org on May 13 2020.

extract_all.sort.uniq.ZINC15-fragments.txt
extract_all.sort.uniq.ZINC15-in-stock.txt
extract_all.sort.uniq.in-human.txt
-Rank-ordered lists of docked compounds from different library screens

Contact:
stefan.gahbauer@ucsf.edu

Files (388.6 MB)
Name Size
Docking.gz
md5:6d8cc9f73ead71da4cb84fe9f0baf632
388.6 MB Download
18
3
views
downloads
All versions This version
Views 1818
Downloads 33
Data volume 1.2 GB1.2 GB
Unique views 1717
Unique downloads 33

Share

Cite as